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Search term: MF = 'C_{19}H_{20}BrN_{3}O_{3}'
ChemSpider 2D Image | N-(4-{[2-(2-Bromobenzoyl)hydrazino]carbonyl}phenyl)pentanamide | C19H20BrN3O3

N-(4-{[2-(2-Bromobenzoyl)hydrazino]carbonyl}phenyl)pentanamide

  • Molecular FormulaC19H20BrN3O3
  • Average mass418.284 Da
  • Monoisotopic mass417.068787 Da
  • ChemSpider ID1662263

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzoic acid, 2-bromo-, 2-[4-[(1-oxopentyl)amino]benzoyl]hydrazide [ACD/Index Name]
N-(4-{[2-(2-Brombenzoyl)hydrazino]carbonyl}phenyl)pentanamid [German] [ACD/IUPAC Name]
N-(4-{[2-(2-Bromobenzoyl)hydrazino]carbonyl}phenyl)pentanamide [ACD/IUPAC Name]
N-(4-{[2-(2-Bromobenzoyl)hydrazino]carbonyl}phényl)pentanamide [French] [ACD/IUPAC Name]
714204-90-7 [RN]
MFCD05054980
N-(4-{N-[(2-bromophenyl)carbonylamino]carbamoyl}phenyl)pentanamide
N-[4-({2-[(2-bromophenyl)carbonyl]hydrazinyl}carbonyl)phenyl]pentanamide
N-[4-[[(2-bromobenzoyl)amino]carbamoyl]phenyl]pentanamide
Pentanoic acid {4-[N'-(2-bromo-benzoyl)-hydrazinocarbonyl]-phenyl}-amide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000582322 [DBID]
SMR000200862 [DBID]
ZINC02870612 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 692.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.5±3.0 kJ/mol
    Flash Point: 372.8±31.5 °C
    Index of Refraction: 1.620
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 65.59
    ACD/KOC (pH 5.5): 695.22
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 65.42
    ACD/KOC (pH 7.4): 693.36
    Polar Surface Area: 87 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 296.8±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-015  (Modified Grain method)
    Subcooled liquid VP: 9.75E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.098
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.75 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.987E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -15.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7566
   Biowin2 (Non-Linear Model)     :   0.4815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3829  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3975
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8146
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.3E-010 Pa (9.75E-013 mm Hg)
  Log Koa (Koawin est  ): 18.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E+004 
       Octanol/air (Koa) model:  5.35E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0958 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1930
      Log Koc:  3.285 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.573 (BCF = 37.43)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.197E+014  hours   (4.989E+012 days)
    Half-Life from Model Lake : 1.306E+015  hours   (5.443E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000152        8.53         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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